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Published September 18, 2023 | Version v1
Dataset Open

Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters

Authors/Creators

  • 1. Department of Chemistry, University of Toronto, Toronto, ON, Canada
  • 2. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL, USA
  • 3. Department of Chemistry, University of British Columbia, Vancouver, BC, Canada
  • 4. Department of Computer Science, University of Toronto, Toronto, ON, Canada
  • 5. School of Chemistry, University of Glasgow, Glasgow, UK
  • 6. Center for Organic Photonics and Electronics Research (OPERA), Kyushu University, Fukuoka, Japan
  • 7. Center for Organic Photonics and Electronics Research (OPERA), Kyushu University, Fukuoka, Japan.
  • 8. Allchemy Inc., Highland, IN, USA
  • 9. Google Research, Brain Team, USA
  • 10. Allchemy Inc., Highland, IN, USA.

Description

Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters".

  • Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv)
  • Seed dataset of OSL emitters and their spectroscopic properties (seed_dataset_exp.csv)
  • Full dataset of OSL emitters and their spectroscopic properties (full_dataset_exp.csv)
  • Selected computed excited-state descriptors for training the graph neural network (seed_dataset_tddft.csv)
  • Full dataset of computed excited-state descriptors (full_dataset_comp.csv)
  • Raw HPLC-MS data of all synthesis – characterization runs (hplcms_runs.zip)
  • Raw NMR data of all fully characterized compounds (nmr_data.zip)

Files

bridge_building_blocks.csv

Files (31.5 GB)

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